CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32986_p0_t0 (10454)

Formula C₄H₇N

MW 69.11

InChIKey RSEBUVRVKCANEP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 5

Number_Rings 1

Number_Bonds 12

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP -0.1

logP 0.8222

PSA 12.03

MR 25.4707

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.67421

PM7_Total_Energy_ev -771.29102

PM7_Electronic_Energy_ev -2986.85169

PM7_Dipole_Debye 1.62587

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.842

PM7_LUMO_Energy_ev 1.635

PM7_COSMO_Area_square_ang 109.34

PM7_COSMO_Volue_cubic_ang 95.2

PM7_Electron_Affinity_ev -1.635

PM7_Ionization_Energy_ev 7.842

PM7_Energy_Gap_ev 9.477

PM7_Global_Hardness_ev 4.7385

PM7_Global_Softness_ev 0.21103724807428512

PM7_Chemical_Potential_ev -3.1035

PM7_Electronigativity_ev 3.1035

PM7_Back_Donation_Energy_ev -1.184625

PM7_Electrophilicity_ev 1.0163250237416903

OPENEYE_Name 2,3-dihydro-1~{H}-pyrrole

SMILES C1=CNCC1

Canonical_SMILES C1CC=CN1

InChI 1/C4H7N/c1-2-4-5-3-1/h1,3,5H,2,4H2

InChI_3D 1S/C4H7N/c1-2-4-5-3-1/h1,3,5H,2,4H2

AuxInfo 1/0/N:1,3,2,4,5/rA:12nCCCCNHHHHHHH/rB:d1;s1;s3;s2s4;s1;s2;s3;s3;s4;s4;s5;/rC:;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;.5,2.0426,0;

Duplicates ChEBI32986_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32986_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32986_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32986_p0_t0.sdf

Formula	C₄H₇N
MW	69.11
InChIKey	RSEBUVRVKCANEP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	5
Number_Rings	1
Number_Bonds	12
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	-0.1
logP	0.8222
PSA	12.03
MR	25.4707
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.67421
PM7_Total_Energy_ev	-771.29102
PM7_Electronic_Energy_ev	-2986.85169
PM7_Dipole_Debye	1.62587
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.842
PM7_LUMO_Energy_ev	1.635
PM7_COSMO_Area_square_ang	109.34
PM7_COSMO_Volue_cubic_ang	95.2
PM7_Electron_Affinity_ev	-1.635
PM7_Ionization_Energy_ev	7.842
PM7_Energy_Gap_ev	9.477
PM7_Global_Hardness_ev	4.7385
PM7_Global_Softness_ev	0.21103724807428512
PM7_Chemical_Potential_ev	-3.1035
PM7_Electronigativity_ev	3.1035
PM7_Back_Donation_Energy_ev	-1.184625
PM7_Electrophilicity_ev	1.0163250237416903
OPENEYE_Name	2,3-dihydro-1~{H}-pyrrole
SMILES	C1=CNCC1
Canonical_SMILES	C1CC=CN1
InChI	1/C4H7N/c1-2-4-5-3-1/h1,3,5H,2,4H2
InChI_3D	1S/C4H7N/c1-2-4-5-3-1/h1,3,5H,2,4H2
AuxInfo	1/0/N:1,3,2,4,5/rA:12nCCCCNHHHHHHH/rB:d1;s1;s3;s2s4;s1;s2;s3;s3;s4;s4;s5;/rC:;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;.5,2.0426,0;
Duplicates	ChEBI32986_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32986_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32986_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32986_p0_t0.sdf